2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C40H55N7O10S — CID 58605946

About 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58605946) has the molecular formula C40H55N7O10S and a molecular weight of 825.99 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58605946
• Molecular Formula: C40H55N7O10S
• Molecular Weight: 825.99 g/mol
• Exact Mass: 825.37
• IUPAC Name: 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1C[C@@H](NS(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C40H55N7O10S/c1-4-14-30(35(49)38(52)42-22-32(48)44-33(36(41)50)26-15-8-5-9-16-26)43-37(51)31-21-28(46-58(55,56)29-19-12-7-13-20-29)23-47(31)39(53)34(27-17-10-6-11-18-27)45-40(54)57-24-25(2)3/h5,7-9,12-13,15-16,19-20,25,27-28,30-31,33-34,46H,4,6,10-11,14,17-18,21-24H2,1-3H3,(H2,41,50)(H,42,52)(H,43,51)(H,44,48)(H,45,54)/t28-,30?,31?,33+,34+/m1/s1
• InChIKey: RFMCDKRQPJIAJH-NKHQBMSLSA-N
• XLogP: 1.58
• TPSA: 252.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.99
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58605946) is 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)C1C[C@@H](NS(=O)(=O)c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is RFMCDKRQPJIAJH-NKHQBMSLSA-N. The full InChI is InChI=1S/C40H55N7O10S/c1-4-14-30(35(49)38(52)42-22-32(48)44-33(36(41)50)26-15-8-5-9-16-26)43-37(51)31-21-28(46-58(55,56)29-19-12-7-13-20-29)23-47(31)39(53)34(27-17-10-6-11-18-27)45-40(54)57-24-25(2)3/h5,7-9,12-13,15-16,19-20,25,27-28,30-31,33-34,46H,4,6,10-11,14,17-18,21-24H2,1-3H3,(H2,41,50)(H,42,52)(H,43,51)(H,44,48)(H,45,54)/t28-,30?,31?,33+,34+/m1/s1.

What are the key properties of 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 825.99 g/mol, XLogP of 1.58, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1S)-2-[(4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamido)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58605946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).